When materials reduce to the nanoscale emergent behavior often occurs. Using first-principles quantum simulations [PNAS 102  , 6671 (2005)] in collaboration with laboratory experiments, we highlight certain manifestations of such non-scalable behavior. Starting with early work that reported the discovery of the formation of gold nanowires upon separation of nanocontacts [Science 248,  454 (1990)], we discuss their mechanical, quantum conductance and chemical properties [PRL 100  , 046801 (2008)]. Subsequently, we explore atomic arrangements and electronic spectra of surface-supported gold nanostructures [JPC A 103  , 9573 (1999); Topics in Catalysis 44  , 145 (2007)] and gas-phase nanoclusters [Angew. Chem.  49  , 980 (2010); JPC C, 115  , 6788 (2011)], and investigate factors influencing nanocatalytic activity, including: cluster-support interactions [JACS 131,  538 (2009)], surface defects, cluster charging [Science, 307  , 403 (2005)] &  dimensionality [PRL 97  , 36106 (2006)], and discuss temperature controlled selectivity of cryogenic methane partial oxidation and room-T dehydrogenation (forming ethylene) catalyzed by gas-phase gold cluster cations.

Small is different: From gold nanowires to nanocatalysis

244th National Meeting (2012)

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